4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one

C17H23N3O2 — CID 137313982

IUPAC4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CN(CC)Cc2cc(=O)[nH]c(C)n2)cc1
InChIInChI=1S/C17H23N3O2/c1-4-20(12-15-10-17(21)19-13(3)18-15)11-14-6-8-16(9-7-14)22-5-2/h6-10H,4-5,11-12H2,1-3H3,(H,18,19,21)
InChIKeyFKQDOMYSEZPSFP-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.50
Rot. Bonds7

About 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one

4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137313982) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137313982
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one
SMILESCCOc1ccc(CN(CC)Cc2cc(=O)[nH]c(C)n2)cc1
InChIInChI=1S/C17H23N3O2/c1-4-20(12-15-10-17(21)19-13(3)18-15)11-14-6-8-16(9-7-14)22-5-2/h6-10H,4-5,11-12H2,1-3H3,(H,18,19,21)
InChIKeyFKQDOMYSEZPSFP-UHFFFAOYSA-N
XLogP2.50
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one (CID 137313982) is 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one is CCOc1ccc(CN(CC)Cc2cc(=O)[nH]c(C)n2)cc1.
What is the InChIKey of 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is FKQDOMYSEZPSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-20(12-15-10-17(21)19-13(3)18-15)11-14-6-8-16(9-7-14)22-5-2/h6-10H,4-5,11-12H2,1-3H3,(H,18,19,21).
What are the key properties of 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one?
4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 301.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethoxyphenyl)methyl-ethylamino]methyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137313982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).